methyl (2S)-5-{cyano[(2E,5S)-5-(methoxycarbonyl)pyrrolidin-2-ylidene]methyl}-3,4-dihydro-2H-pyrrole-2-carboxylate

• ChemBase ID: 209980
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: C(=C\1/N[C@H](C(=O)OC)CC1)(/C1=N[C@H](C(=O)OC)CC1)\C#N
• Canonical SMILES: COC(=O)[C@@H]1CC/C(=C(/C2=N[C@@H](CC2)C(=O)OC)\C#N)/N1
• InChI: InChI=1S/C14H17N3O4/c1-20-13(18)11-5-3-9(16-11)8(7-15)10-4-6-12(17-10)14(19)21-2/h11-12,16H,3-6H2,1-2H3/b9-8-/t11-,12-/m0/s1
• InChIKey: HEMMGWQVSFWCAQ-RTVKQWPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-5-{cyano[(2E,5S)-5-(methoxycarbonyl)pyrrolidin-2-ylidene]methyl}-3,4-dihydro-2H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl (2S)-5-{cyano[(2E,5S)-5-(methoxycarbonyl)pyrrolidin-2-ylidene]methyl}-3,4-dihydro-2H-pyrrole-2-carboxylate

Database IDs

• PubChem SID: 164265890
• PubChem CID: 643945

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10815498
• LogD (pH = 7.4): 0.13539658
• Log P: 0.13575518
• Molar Refractivity: 73.9645 cm^3
• Polarizability: 28.16242 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds